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O: Fachverband Oberflächenphysik

O 56: 2D Materials beyond Graphene

O 56.11: Poster

Dienstag, 21. März 2017, 18:30–20:30, P2-EG

The interaction of the calcium-intercalated silicene (CaSi2 -R15) surface with a H2 molecule, a DFT study — •Pingo Mutombo, Petr Brázda, Martin Ondráček, and Lukáš Palatinus — Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnická 10, CZ-16200, Prague, Czech Republic

First-principles calculations have been used to investigate the silicene intercalated CaSi2-R15 compound and discuss the adsorption of H2 at its silicon-rich surface. We assess the stability of the surface by calculating the surface energy. We further determine the band structure of the compound, the surface work function, and charge redistribution both inside the compound and near the surface. It was found that there is a charge transfer from Ca to Si atoms. Moreover, the silicene-related Dirac cone shifts from high symmetric point of the hexagonal Brillouin zone and moves below the Fermi level,due the presence of the Ca atoms. DFT calculations suggest that a hydrogen molecule undergoes a dissociative adsorption on the topmost Si atoms, indicating a high reactivity of the silicene surface layer.